Information card for entry 7227003

Structure parameters

• Formula: C48 H40 Cu2 N6 O13
• Calculated formula: C48 H40 Cu2 N6 O13
• Title of publication: Unprecedented copper(II) mediated in situ formation of gem-diol binuclear complexes: A combined experimental and computational study
• Authors of publication: Patel, Ram Niwas; Singh, Yogendra Pratap; Singh, Yogendra; Butcher, R. J; Zeller, Matthias
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 18.1632 ± 0.0014 Å
• b: 14.0696 ± 0.0012 Å
• c: 18.5365 ± 0.0015 Å
• α: 90°
• β: 100.797 ± 0.001°
• γ: 90°
• Cell volume: 4653.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No